[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate

C20H18FNO2 — CID 91411509

IUPAC[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-n2c(C)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO2/c1-3-20(23)24-18-11-9-17(10-12-18)22-14(2)4-13-19(22)15-5-7-16(21)8-6-15/h4-13H,3H2,1-2H3
InChIKeyGVPLBKGEQGDECT-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.91
Rot. Bonds4

About [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate

[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate (PubChem CID 91411509) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate
PubChem CID91411509
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-n2c(C)ccc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FNO2/c1-3-20(23)24-18-11-9-17(10-12-18)22-14(2)4-13-19(22)15-5-7-16(21)8-6-15/h4-13H,3H2,1-2H3
InChIKeyGVPLBKGEQGDECT-UHFFFAOYSA-N
XLogP4.91
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate?
The IUPAC name of [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate (CID 91411509) is [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate?
The canonical SMILES for [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate is CCC(=O)Oc1ccc(-n2c(C)ccc2-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate?
The InChIKey is GVPLBKGEQGDECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-3-20(23)24-18-11-9-17(10-12-18)22-14(2)4-13-19(22)15-5-7-16(21)8-6-15/h4-13H,3H2,1-2H3.
What are the key properties of [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate?
[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate has a molecular weight of 323.37 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl] propanoate is sourced from PubChem (CID 91411509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).